FMO DATABASE

FMODB ID: YQKQ2

Calculation Name: 2BA2-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BA2

Chain ID: A

ChEMBL ID:

UniProt ID: P75103

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	82
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-366722.652586
FMO2-HF: Nuclear repulsion	334167.237453
FMO2-HF: Total energy	-32555.415132
FMO2-MP2: Total energy	-32651.755205

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )

Summations of interaction energy for fragment #1(A:4:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
4.42	3.161	2.252	0.639	-1.632	0

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	THR	0	-0.002	-0.004	3.692	-0.127	1.429	-0.003	-0.771	-0.782	-0.001
4	A	7	ARG	1	0.930	0.995	2.523	4.038	1.223	2.255	1.410	-0.850	0.001
5	A	8	TYR	0	-0.027	-0.009	5.525	0.142	0.142	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.055	0.039	8.926	0.077	0.077	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.006	-0.004	11.047	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	11	HIS	0	0.095	0.023	13.207	0.058	0.058	0.000	0.000	0.000	0.000
9	A	12	LYS	1	1.002	1.010	16.365	0.178	0.178	0.000	0.000	0.000	0.000
10	A	13	GLN	0	0.012	0.000	12.722	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.062	0.037	17.110	0.022	0.022	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.867	-0.936	18.607	-0.157	-0.157	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-1.020	-1.028	20.363	-0.105	-0.105	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.841	0.911	17.620	0.198	0.198	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.046	0.012	21.921	0.013	0.013	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.903	0.983	24.415	0.106	0.106	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.079	-0.028	23.974	0.009	0.009	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.014	0.001	24.102	0.002	0.002	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.027	0.024	28.762	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	THR	0	-0.028	-0.017	30.491	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.951	0.933	32.157	0.087	0.087	0.000	0.000	0.000	0.000
22	A	25	THR	0	0.048	0.022	34.846	0.003	0.003	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.740	-0.847	33.445	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.017	-0.002	36.243	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.858	0.929	36.504	0.066	0.066	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.876	-0.924	40.428	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	30	PHE	0	0.014	0.010	40.912	0.003	0.003	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.022	-0.030	41.380	0.001	0.001	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.036	-0.021	43.952	0.002	0.002	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.108	0.060	46.002	0.002	0.002	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.025	0.009	45.229	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	MET	0	-0.036	-0.030	47.356	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.935	-0.968	49.926	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.024	-0.031	50.781	0.002	0.002	0.000	0.000	0.000	0.000
35	A	38	PHE	0	-0.045	-0.030	49.209	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.019	0.005	54.017	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.007	0.006	55.977	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	GLN	0	0.008	-0.005	55.617	0.001	0.001	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.019	-0.009	56.881	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	GLN	0	0.022	0.021	60.028	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	ASN	0	-0.031	-0.018	60.035	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.035	-0.029	59.241	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.936	-0.964	63.533	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.047	0.033	65.807	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.029	-0.021	65.798	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.008	0.003	67.757	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.942	-0.969	69.271	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	51	GLN	0	0.029	0.005	70.478	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.037	-0.018	69.620	0.001	0.001	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.929	0.971	73.584	0.013	0.013	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.912	-0.968	75.453	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.003	0.005	74.900	0.001	0.001	0.000	0.000	0.000	0.000
53	A	56	GLN	0	-0.035	-0.019	74.440	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.065	-0.030	79.129	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.857	-0.935	81.554	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.015	0.006	80.239	0.000	0.000	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.947	0.974	83.285	0.011	0.011	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.039	-0.021	85.012	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	GLN	0	0.031	0.004	86.114	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.027	0.023	87.383	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.941	0.962	88.737	0.009	0.009	0.000	0.000	0.000	0.000
62	A	65	THR	0	-0.007	0.001	91.221	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.009	0.000	89.379	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	GLN	0	-0.013	-0.008	90.808	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.003	0.008	94.658	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.000	0.008	95.222	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.011	-0.015	94.640	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.941	-0.965	98.421	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.059	-0.032	100.754	0.000	0.000	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.007	-0.020	99.653	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.011	0.020	102.978	0.000	0.000	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.019	0.007	104.642	0.000	0.000	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.055	-0.038	105.066	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	ASN	0	0.040	0.003	104.815	0.000	0.000	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.972	1.016	107.420	0.006	0.006	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.862	0.930	110.353	0.006	0.006	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.020	-0.010	109.562	0.000	0.000	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.821	-0.914	111.067	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	82	ASN	0	-0.093	-0.043	114.198	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.069	-0.039	115.451	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-1.037	-1.004	114.352	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	85	SER	-1	-0.999	-0.984	117.842	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )